Department of Physics and Astronomy, University of British Columbia, 6224 Agricultural Road Vancouver, British Columbia, V6T 1Z1, Canada.
Phys Rev Lett. 2010 Jul 23;105(4):045702. doi: 10.1103/PhysRevLett.105.045702.
The phase field crystal (PFC) method is a promising technique for modeling materials with atomic resolution on mesoscopic time scales. While numerically more efficient than classical density functional theory (CDFT), its single mode free energy limits the complexity of structural transformations that can be simulated. We introduce a new PFC model inspired by CDFT, which uses a systematic construction of two-particle correlation functions that allows for a broad class of structural transformations. Our approach considers planar spacings, lattice symmetries, planar atomic densities, and atomic vibrational amplitudes in the unit cell, and parameterizes temperature and anisotropic surface energies. The power of our approach is demonstrated by two examples of structural phase transformations.
相场晶体（PFC）方法是一种很有前途的技术，可用于在介观时间尺度上对原子分辨率的材料进行建模。虽然在数值上比经典密度泛函理论（CDFT）更有效，但它的单模自由能限制了可以模拟的结构转变的复杂性。我们引入了一种受 CDFT 启发的新 PFC 模型，该模型使用了一种系统的双粒子相关函数构建方法，允许模拟广泛的结构转变。我们的方法考虑了平面间距、晶格对称性、平面原子密度和单元中的原子振动幅度，并参数化了温度和各向异性表面能。我们通过两个结构相变的例子展示了我们方法的强大功能。
